Structure of PDB 5kmw Chain A Binding Site BS03

Receptor Information
>5kmw Chain A (length=256) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAA
VLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQY
SDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTAPTLNTAIPGDPRD
TTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSW
VVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAENRNDILAA
AAKIVT
Ligand information
Ligand IDPNN
InChIInChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
InChIKeyJGSARLDLIJGVTE-MBNYWOFBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1(C)S[CH]2[CH](NC(=O)Cc3ccccc3)C(=O)N2[CH]1C(O)=O
CACTVS 3.341CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0CC1(C(N2C(S1)C(C2=O)NC(=O)Cc3ccccc3)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)O)C
ACDLabs 10.04O=C(O)C2N3C(=O)C(NC(=O)Cc1ccccc1)C3SC2(C)C
FormulaC16 H18 N2 O4 S
NamePENICILLIN G
ChEMBLCHEMBL29
DrugBankDB01053
ZINCZINC000003871701
PDB chain5kmw Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kmw TOHO1 Beta lactamase mutant E166A/R274N/R276N -benzyl penicillin complex
Resolution1.1 Å
Binding residue
(original residue number in PDB)		N103 P166 N169 D238
Binding residue
(residue number reindexed from 1)		N75 P138 N141 D210
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S69 K72 S129 A165 K233 S236
Catalytic site (residue number reindexed from 1) S41 K44 S101 A137 K205 S208
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5kmw, PDBe:5kmw, PDBj:5kmw
PDBsum5kmw
PubMed
UniProtQ47066|BLT1_ECOLX Beta-lactamase Toho-1 (Gene Name=bla)

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